MMsINC Database Search


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MMsINC code: MMs02630903

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(N(Cc1ccccc1)CC)C

InChI:

InChI=1/C11H15NO/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0017 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.75959	SlogP: 2.3214	Reactive groups: 0

Topological Properties
Globularity: 0.12804	Sterimol/B1: 2.28034	Sterimol/B2: 3.31729	Sterimol/B3: 3.38796
Sterimol/B4: 5.46723	Sterimol/L: 11.3969

Surface and Volume Properties
Accessible surface: 389.772	Positive charged surface: 246.197	Negative charged surface: 143.574	Volume: 193.125
Hydrophobic surface: 331.255	Hydrophilic surface: 58.517

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