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MMsINC code: MMs01186015

Type: Ionized
Formula: C₁₆H₂₁N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC)CCNC(=O)NC(C)C

InChI:

InChI=1/C16H22N4O3/c1-4-20-13-6-5-11(15(21)22)9-12(13)19-14(20)7-8-17-16(23)18-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,22)(H2,17,18,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.84801 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.79071	SlogP: 0.93617	Reactive groups: 1

Topological Properties
Globularity: 0.0420062	Sterimol/B1: 2.44053	Sterimol/B2: 3.16549	Sterimol/B3: 3.5543
Sterimol/B4: 6.64256	Sterimol/L: 18.6971

Surface and Volume Properties
Accessible surface: 586.245	Positive charged surface: 380.602	Negative charged surface: 205.643	Volume: 309.5
Hydrophobic surface: 363.141	Hydrophilic surface: 223.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01186014
COMGENEX-ZINC06690582