MMsINC Database Search


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MMsINC code: MMs01070285

Type: Ionized
Formula: C₂₂H₂₈N₅O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C22H27N5O2/c1-15-4-6-18(7-5-15)27-21-20(17(3)25-27)19(14-16(2)24-21)22(28)23-8-9-26-10-12-29-13-11-26/h4-7,14H,8-13H2,1-3H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.424 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -4.7762	SlogP: 0.99066	Reactive groups: 0

Topological Properties
Globularity: 0.0265928	Sterimol/B1: 3.58177	Sterimol/B2: 3.67889	Sterimol/B3: 5.00669
Sterimol/B4: 6.1213	Sterimol/L: 21.608

Surface and Volume Properties
Accessible surface: 717.128	Positive charged surface: 515.984	Negative charged surface: 195.185	Volume: 395.25
Hydrophobic surface: 635.108	Hydrophilic surface: 82.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01070284
CHEMDIV-ZINC07004087