MMsINC Database Search


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MMsINC code: MMs03240676

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(Cc1ccc(N(C)C)cc1)CCc1ccccc1

InChI:

InChI=1/C18H21NO/c1-19(2)17-11-8-16(9-12-17)14-18(20)13-10-15-6-4-3-5-7-15/h3-9,11-12H,10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2356 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.38996	SlogP: 3.49694	Reactive groups: 1

Topological Properties
Globularity: 0.0344787	Sterimol/B1: 2.35535	Sterimol/B2: 2.51602	Sterimol/B3: 4.19781
Sterimol/B4: 4.8909	Sterimol/L: 18.5294

Surface and Volume Properties
Accessible surface: 558.175	Positive charged surface: 391.592	Negative charged surface: 166.584	Volume: 292.25
Hydrophobic surface: 534.402	Hydrophilic surface: 23.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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.