MMsINC Database Search


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MMsINC code: MMs00629375

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H21NO/c1-13-10-14(2)12-19(11-13)18(20)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1691 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.46059	SlogP: 3.9579	Reactive groups: 0

Topological Properties
Globularity: 0.145098	Sterimol/B1: 2.36792	Sterimol/B2: 4.94176	Sterimol/B3: 5.11864
Sterimol/B4: 6.04361	Sterimol/L: 13.6094

Surface and Volume Properties
Accessible surface: 489.381	Positive charged surface: 317.064	Negative charged surface: 164.538	Volume: 281.125
Hydrophobic surface: 430.738	Hydrophilic surface: 58.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.