MMsINC Database Search


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MMsINC code: MMs02322447

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N(C\C=C\C)c1ccc(cc1)C

InChI:

InChI=1/C11H15N/c1-3-4-9-12-11-7-5-10(2)6-8-11/h3-8,12H,9H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.783 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -2.48189	SlogP: 2.98302	Reactive groups: 0

Topological Properties
Globularity: 0.0261144	Sterimol/B1: 2.30251	Sterimol/B2: 3.0675	Sterimol/B3: 3.70422
Sterimol/B4: 3.87468	Sterimol/L: 14.3015

Surface and Volume Properties
Accessible surface: 413.711	Positive charged surface: 268.027	Negative charged surface: 145.685	Volume: 187.125
Hydrophobic surface: 364.134	Hydrophilic surface: 49.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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.