MMsINC Database Search


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MMsINC code: MMs02142699

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C23H26N2O/c1-16-12-17(2)20-15-22(24-21(20)13-16)23(26)25-10-8-19(9-11-25)14-18-6-4-3-5-7-18/h3-7,12-13,15,19,24H,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6592 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -5.58721	SlogP: 4.87961	Reactive groups: 0

Topological Properties
Globularity: 0.0614245	Sterimol/B1: 2.43067	Sterimol/B2: 2.82512	Sterimol/B3: 4.3246
Sterimol/B4: 8.66879	Sterimol/L: 16.5366

Surface and Volume Properties
Accessible surface: 639.098	Positive charged surface: 401.31	Negative charged surface: 231.935	Volume: 359.5
Hydrophobic surface: 590.49	Hydrophilic surface: 48.608

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.