MMsINC Database Search


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MMsINC code: MMs00610217

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(Nc1ccccc1CC)CCCc1ccccc1

InChI:

InChI=1/C18H21NO/c1-2-16-12-6-7-13-17(16)19-18(20)14-8-11-15-9-4-3-5-10-15/h3-7,9-10,12-13H,2,8,11,14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3424 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.48917	SlogP: 4.21034	Reactive groups: 0

Topological Properties
Globularity: 0.0525748	Sterimol/B1: 2.54272	Sterimol/B2: 3.07055	Sterimol/B3: 4.43564
Sterimol/B4: 7.44328	Sterimol/L: 16.7328

Surface and Volume Properties
Accessible surface: 555.214	Positive charged surface: 344.171	Negative charged surface: 211.044	Volume: 287.5
Hydrophobic surface: 504.042	Hydrophilic surface: 51.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.