MMsINC Database Search


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MMsINC code: MMs03236575

Type: Neutral
Formula: C₁₈H₂₃N

SMILES:

N(CCc1ccccc1)(CCCC)c1ccccc1

InChI:

InChI=1/C18H23N/c1-2-3-15-19(18-12-8-5-9-13-18)16-14-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7453 kcal/mol

Physical Properties
Molecular Weight: 253.389 g/mol	logS: -4.18586	SlogP: 4.53577	Reactive groups: 0

Topological Properties
Globularity: 0.0641429	Sterimol/B1: 2.21079	Sterimol/B2: 2.2428	Sterimol/B3: 4.10845
Sterimol/B4: 9.80077	Sterimol/L: 14.3433

Surface and Volume Properties
Accessible surface: 539.331	Positive charged surface: 338.779	Negative charged surface: 200.552	Volume: 291.25
Hydrophobic surface: 506.177	Hydrophilic surface: 33.154

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