MMsINC Database Search


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MMsINC code: MMs02663085

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCCc1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(13-7-12-16-8-3-1-4-9-16)19-15-14-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.823 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.81899	SlogP: 3.36814	Reactive groups: 0

Topological Properties
Globularity: 0.0507315	Sterimol/B1: 2.13486	Sterimol/B2: 3.61679	Sterimol/B3: 3.62456
Sterimol/B4: 4.74149	Sterimol/L: 19.1079

Surface and Volume Properties
Accessible surface: 575.469	Positive charged surface: 359.04	Negative charged surface: 216.429	Volume: 292
Hydrophobic surface: 527.169	Hydrophilic surface: 48.3

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.