MMsINC Database Search


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MMsINC code: MMs03411190

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C22H19N5O/c1-3-27-20-15(8-6-12-23-20)22(28)26(2)19-11-10-18(25-21(19)27)16-13-24-17-9-5-4-7-14(16)17/h4-13,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.11 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -4.47318	SlogP: 4.3729	Reactive groups: 0

Topological Properties
Globularity: 0.154797	Sterimol/B1: 2.44757	Sterimol/B2: 4.7078	Sterimol/B3: 6.10922
Sterimol/B4: 7.31541	Sterimol/L: 15.0581

Surface and Volume Properties
Accessible surface: 599.24	Positive charged surface: 372.057	Negative charged surface: 221.434	Volume: 353.125
Hydrophobic surface: 477.839	Hydrophilic surface: 121.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.