MMsINC Database Search


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MMsINC code: MMs02808925

Type: Neutral
Formula: C₁₇H₂₃N

SMILES:

[nH]1c2CCC(Cc2c2c1cccc2)C(CC)(C)C

InChI:

InChI=1/C17H23N/c1-4-17(2,3)12-9-10-16-14(11-12)13-7-5-6-8-15(13)18-16/h5-8,12,18H,4,9-11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2881 kcal/mol

Physical Properties
Molecular Weight: 241.378 g/mol	logS: -5.33969	SlogP: 4.70894	Reactive groups: 0

Topological Properties
Globularity: 0.0650749	Sterimol/B1: 3.18159	Sterimol/B2: 3.66245	Sterimol/B3: 4.19453
Sterimol/B4: 4.82624	Sterimol/L: 15.1819

Surface and Volume Properties
Accessible surface: 475.546	Positive charged surface: 315.685	Negative charged surface: 154.311	Volume: 267.5
Hydrophobic surface: 394.712	Hydrophilic surface: 80.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.