MMsINC Database Search


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MMsINC code: MMs00267469

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

OC(CNc1ccccc1CC)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H24N2O/c1-2-17-9-3-6-12-21(17)24-15-18(26)16-25-22-13-7-4-10-19(22)20-11-5-8-14-23(20)25/h3-14,18,24,26H,2,15-16H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5022 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.47942	SlogP: 5.09627	Reactive groups: 0

Topological Properties
Globularity: 0.113707	Sterimol/B1: 2.5128	Sterimol/B2: 4.15189	Sterimol/B3: 6.64692
Sterimol/B4: 7.52113	Sterimol/L: 16.7092

Surface and Volume Properties
Accessible surface: 635.422	Positive charged surface: 367.361	Negative charged surface: 255.838	Volume: 360
Hydrophobic surface: 580.149	Hydrophilic surface: 55.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.