MMsINC Database Search


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MMsINC code: MMs00263415

Type: Tautomer
Formula: C₁₈H₂₁N₃

SMILES:

n12c3C(N(CC1)CCC#N)CCCc3c1cc(ccc12)C

InChI:

InChI=1/C18H21N3/c1-13-6-7-16-15(12-13)14-4-2-5-17-18(14)21(16)11-10-20(17)9-3-8-19/h6-7,12,17H,2-5,9-11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7157 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -3.06262	SlogP: 3.91827	Reactive groups: 0

Topological Properties
Globularity: 0.0419235	Sterimol/B1: 2.94962	Sterimol/B2: 3.31468	Sterimol/B3: 4.4372
Sterimol/B4: 5.58436	Sterimol/L: 16.93

Surface and Volume Properties
Accessible surface: 526.669	Positive charged surface: 367.517	Negative charged surface: 153.245	Volume: 288.5
Hydrophobic surface: 439.276	Hydrophilic surface: 87.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00263414
ASINEX-ZINC02075179