MMsINC Database Search


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MMsINC code: MMs00966641

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O=C1N(C(Nc2c(cc(cc2C)C)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C23H23N3O/c1-14-9-10-20(24-13-14)26-22(18-7-5-6-8-19(18)23(26)27)25-21-16(3)11-15(2)12-17(21)4/h5-13,22,25H,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.127 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -4.85126	SlogP: 5.18188	Reactive groups: 0

Topological Properties
Globularity: 0.093159	Sterimol/B1: 2.50126	Sterimol/B2: 2.84008	Sterimol/B3: 5.22473
Sterimol/B4: 9.43509	Sterimol/L: 14.635

Surface and Volume Properties
Accessible surface: 584.25	Positive charged surface: 361.394	Negative charged surface: 222.856	Volume: 359.5
Hydrophobic surface: 518.985	Hydrophilic surface: 65.265

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