MMsINC Database Search


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MMsINC code: MMs00878053

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C23H23N5O2/c1-25-15-17(20-16-7-3-4-8-18(16)26(2)21(20)23(25)30)22(29)28-13-11-27(12-14-28)19-9-5-6-10-24-19/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.909 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -3.1567	SlogP: 2.7078	Reactive groups: 0

Topological Properties
Globularity: 0.152689	Sterimol/B1: 2.25732	Sterimol/B2: 4.25429	Sterimol/B3: 5.23653
Sterimol/B4: 10.5848	Sterimol/L: 16.0762

Surface and Volume Properties
Accessible surface: 653.552	Positive charged surface: 464.715	Negative charged surface: 184.797	Volume: 384.25
Hydrophobic surface: 569.6	Hydrophilic surface: 83.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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.