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KEYORGANICS-ZINC04023904

MMsINC code: MMs02116512

Type: Ionized
Formula: C₂₁H₂₁N₆O₂-

SMILES:

O=C([O-])c1cnc2n(nc(c2c1NCCCn1ccnc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N6O2/c1-14-4-6-16(7-5-14)27-20-18(15(2)25-27)19(17(12-24-20)21(28)29)23-8-3-10-26-11-9-22-13-26/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,23,24)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9145 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.439 g/mol	logS: -4.67235	SlogP: 2.36594	Reactive groups: 0

Topological Properties
Globularity: 0.0238989	Sterimol/B1: 3.35798	Sterimol/B2: 3.77648	Sterimol/B3: 3.86231
Sterimol/B4: 7.49725	Sterimol/L: 21.1058

Surface and Volume Properties
Accessible surface: 670.61	Positive charged surface: 435.822	Negative charged surface: 229.749	Volume: 370.5
Hydrophobic surface: 536.577	Hydrophilic surface: 134.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02116511
KEYORGANICS-ZINC04023904