MMsINC Database Search


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MMsINC code: MMs00718867

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O(CCNCc1ccccc1)c1ccccc1CC=C

InChI:

InChI=1/C18H21NO/c1-2-8-17-11-6-7-12-18(17)20-14-13-19-15-16-9-4-3-5-10-16/h2-7,9-12,19H,1,8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7077 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.12826	SlogP: 3.85007	Reactive groups: 0

Topological Properties
Globularity: 0.12362	Sterimol/B1: 2.11779	Sterimol/B2: 2.67609	Sterimol/B3: 4.90984
Sterimol/B4: 7.88789	Sterimol/L: 15.0068

Surface and Volume Properties
Accessible surface: 564.658	Positive charged surface: 362.518	Negative charged surface: 202.14	Volume: 294.5
Hydrophobic surface: 501.535	Hydrophilic surface: 63.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00718868
CHEMBRIDGE-ZINC02821777