MMsINC Database Search


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MMsINC code: MMs02125986

Type: Tautomer
Formula: C₁₈H₂₁N₅

SMILES:

n1c2Nc3c(cc(cc3)C)C(=Nc2ccc1)N1CCN(CC1)C

InChI:

InChI=1/C18H21N5/c1-13-5-6-15-14(12-13)18(23-10-8-22(2)9-11-23)21-16-4-3-7-19-17(16)20-15/h3-7,12H,8-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.911 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -2.89224	SlogP: 2.77272	Reactive groups: 0

Topological Properties
Globularity: 0.131988	Sterimol/B1: 2.35783	Sterimol/B2: 2.37014	Sterimol/B3: 5.01485
Sterimol/B4: 9.61139	Sterimol/L: 14.5571

Surface and Volume Properties
Accessible surface: 556.56	Positive charged surface: 433.248	Negative charged surface: 123.313	Volume: 306.875
Hydrophobic surface: 494.194	Hydrophilic surface: 62.366

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

search links for this molecule:

Parent related molecule:

MMs02125985
LOPAC-ZINC03872978