MMsINC Database Search


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MMsINC code: MMs03439143

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNC(CC)C

InChI:

InChI=1/C18H23NO/c1-3-15(2)19-13-16-9-11-18(12-10-16)20-14-17-7-5-4-6-8-17/h4-12,15,19H,3,13-14H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.486 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.79985	SlogP: 4.6865	Reactive groups: 0

Topological Properties
Globularity: 0.0506784	Sterimol/B1: 2.30158	Sterimol/B2: 3.5307	Sterimol/B3: 3.53076
Sterimol/B4: 6.06031	Sterimol/L: 18.3627

Surface and Volume Properties
Accessible surface: 572.742	Positive charged surface: 371.142	Negative charged surface: 201.6	Volume: 297.625
Hydrophobic surface: 505.491	Hydrophilic surface: 67.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03439144
PUBCHEM-ZINC05907283