MMsINC Database Search


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MMsINC code: MMs00996468

Type: Neutral
Formula: C₂₄H₂₆N₂O

SMILES:

OC(CNc1c(cc(cc1C)C)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C24H26N2O/c1-16-12-17(2)24(18(3)13-16)25-14-19(27)15-26-22-10-6-4-8-20(22)21-9-5-7-11-23(21)26/h4-13,19,25,27H,14-15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.178 kcal/mol

Physical Properties
Molecular Weight: 358.485 g/mol	logS: -5.59859	SlogP: 5.45916	Reactive groups: 0

Topological Properties
Globularity: 0.0396881	Sterimol/B1: 2.70636	Sterimol/B2: 4.13403	Sterimol/B3: 5.6636
Sterimol/B4: 6.11035	Sterimol/L: 17.6966

Surface and Volume Properties
Accessible surface: 648.931	Positive charged surface: 371.896	Negative charged surface: 264.532	Volume: 376.375
Hydrophobic surface: 614.924	Hydrophilic surface: 34.007

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.