MMsINC Database Search


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MMsINC code: MMs00465979

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-2-3-14-17(15-10-6-4-7-11-15)19-18(20)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1657 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.85833	SlogP: 4.4434	Reactive groups: 0

Topological Properties
Globularity: 0.15952	Sterimol/B1: 2.13223	Sterimol/B2: 3.55825	Sterimol/B3: 4.00183
Sterimol/B4: 11.268	Sterimol/L: 13.1464

Surface and Volume Properties
Accessible surface: 550.365	Positive charged surface: 335.822	Negative charged surface: 214.542	Volume: 288.375
Hydrophobic surface: 500.778	Hydrophilic surface: 49.587

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.