MMsINC Database Search


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MMsINC code: MMs00600462

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1cc(NCc2ccc(cc2C)C)ccc1OC

InChI:

InChI=1/C17H21NO2/c1-12-5-6-14(13(2)9-12)11-18-15-7-8-16(19-3)17(10-15)20-4/h5-10,18H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8141 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.99784	SlogP: 4.19914	Reactive groups: 0

Topological Properties
Globularity: 0.0795614	Sterimol/B1: 3.52191	Sterimol/B2: 4.30641	Sterimol/B3: 4.70959
Sterimol/B4: 5.21388	Sterimol/L: 17.0103

Surface and Volume Properties
Accessible surface: 551.623	Positive charged surface: 396.166	Negative charged surface: 155.457	Volume: 285.75
Hydrophobic surface: 518.332	Hydrophilic surface: 33.291

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