MMsINC Database Search


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MMsINC code: MMs03942749

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

O=C(NCC(CCCC)CC)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H27NO/c1-3-5-9-16(4-2)15-21-20(22)14-18-12-8-11-17-10-6-7-13-19(17)18/h6-8,10-13,16H,3-5,9,14-15H2,1-2H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5061 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -6.26199	SlogP: 4.71487	Reactive groups: 0

Topological Properties
Globularity: 0.0841131	Sterimol/B1: 2.08991	Sterimol/B2: 3.38723	Sterimol/B3: 4.78022
Sterimol/B4: 8.56806	Sterimol/L: 16.6046

Surface and Volume Properties
Accessible surface: 615.567	Positive charged surface: 409.037	Negative charged surface: 198.236	Volume: 327
Hydrophobic surface: 536.866	Hydrophilic surface: 78.701

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

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.