MMsINC Database Search


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MMsINC code: MMs00263395

Type: Neutral
Formula: C₁₈H₂₇NO

SMILES:

O=C(N)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C18H27NO/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15H,2-9H2,1H3,(H2,19,20)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7024 kcal/mol

Physical Properties
Molecular Weight: 273.42 g/mol	logS: -7.16108	SlogP: 4.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0723071	Sterimol/B1: 2.19121	Sterimol/B2: 3.56512	Sterimol/B3: 3.73869
Sterimol/B4: 8.1455	Sterimol/L: 16.1724

Surface and Volume Properties
Accessible surface: 558.865	Positive charged surface: 397.757	Negative charged surface: 161.108	Volume: 299.875
Hydrophobic surface: 430.65	Hydrophilic surface: 128.215

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.