MMsINC Database Search


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MMsINC code: MMs02613981

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCC2)-c2ncccc2)CC1)C

InChI:

InChI=1/C18H21N5O/c1-13(24)23-11-7-15-14(12-23)18(22-9-4-5-10-22)21-17(20-15)16-6-2-3-8-19-16/h2-3,6,8H,4-5,7,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.183 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -2.8594	SlogP: 2.30977	Reactive groups: 0

Topological Properties
Globularity: 0.0741723	Sterimol/B1: 2.62959	Sterimol/B2: 4.15206	Sterimol/B3: 4.78238
Sterimol/B4: 7.68074	Sterimol/L: 15.6611

Surface and Volume Properties
Accessible surface: 576.515	Positive charged surface: 427.168	Negative charged surface: 149.346	Volume: 314.25
Hydrophobic surface: 488.772	Hydrophilic surface: 87.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.