MMsINC Database Search


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MMsINC code: MMs01058390

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n3CCCCc3nc2c1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H21N5/c1-12(2)13-6-8-14(9-7-13)21-17-16-18(20-11-19-17)23-10-4-3-5-15(23)22-16/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3492 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -5.22112	SlogP: 4.29597	Reactive groups: 0

Topological Properties
Globularity: 0.0293283	Sterimol/B1: 2.48838	Sterimol/B2: 3.20221	Sterimol/B3: 4.15598
Sterimol/B4: 5.81898	Sterimol/L: 18.1076

Surface and Volume Properties
Accessible surface: 572.311	Positive charged surface: 434.276	Negative charged surface: 138.035	Volume: 308
Hydrophobic surface: 442.695	Hydrophilic surface: 129.616

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.