MMsINC Database Search


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MMsINC code: MMs03364649

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

[nH]1c2c3c(cc(c2cc1)\C=C\CC)C(CC3C)C

InChI:

InChI=1/C17H21N/c1-4-5-6-13-10-15-11(2)9-12(3)16(15)17-14(13)7-8-18-17/h5-8,10-12,18H,4,9H2,1-3H3/b6-5+/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2616 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -5.6951	SlogP: 5.2018	Reactive groups: 0

Topological Properties
Globularity: 0.0662663	Sterimol/B1: 3.08951	Sterimol/B2: 3.62564	Sterimol/B3: 3.7934
Sterimol/B4: 7.50704	Sterimol/L: 14.4484

Surface and Volume Properties
Accessible surface: 502.151	Positive charged surface: 321.12	Negative charged surface: 174.766	Volume: 264.5
Hydrophobic surface: 385.568	Hydrophilic surface: 116.583

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.