MMsINC Database Search


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MMsINC code: MMs02310493

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

OC1Cc2c(cccc2)C1Cc1ncc(cc1)CC

InChI:

InChI=1/C17H19NO/c1-2-12-7-8-14(18-11-12)10-16-15-6-4-3-5-13(15)9-17(16)19/h3-8,11,16-17,19H,2,9-10H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.669 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -2.67564	SlogP: 2.88721	Reactive groups: 0

Topological Properties
Globularity: 0.0571332	Sterimol/B1: 2.1364	Sterimol/B2: 3.98044	Sterimol/B3: 5.11881
Sterimol/B4: 5.12191	Sterimol/L: 14.0682

Surface and Volume Properties
Accessible surface: 488.255	Positive charged surface: 334.67	Negative charged surface: 153.585	Volume: 265.125
Hydrophobic surface: 418.999	Hydrophilic surface: 69.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.