MMsINC Database Search


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MMsINC code: MMs00547766

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

OC1(CCN(CC1)Cc1ccccc1)CC=C

InChI:

InChI=1/C15H21NO/c1-2-8-15(17)9-11-16(12-10-15)13-14-6-4-3-5-7-14/h2-7,17H,1,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3194 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.29777	SlogP: 2.856	Reactive groups: 0

Topological Properties
Globularity: 0.127468	Sterimol/B1: 2.40364	Sterimol/B2: 3.05079	Sterimol/B3: 4.17256
Sterimol/B4: 6.81434	Sterimol/L: 13.307

Surface and Volume Properties
Accessible surface: 477.589	Positive charged surface: 325.83	Negative charged surface: 151.759	Volume: 251.5
Hydrophobic surface: 398.618	Hydrophilic surface: 78.971

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

MMs00547767
CHEMBLOCK-ZINC04343057