MMsINC Database Search


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MMsINC code: MMs02947074

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(Nc1cc(ccc1)CC)c1cc(nc2c1ccc(C)c2C)-c1cccnc1

InChI:

InChI=1/C25H23N3O/c1-4-18-7-5-9-20(13-18)27-25(29)22-14-23(19-8-6-12-26-15-19)28-24-17(3)16(2)10-11-21(22)24/h5-15H,4H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.295 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.70398	SlogP: 5.72831	Reactive groups: 0

Topological Properties
Globularity: 0.0331905	Sterimol/B1: 2.03214	Sterimol/B2: 5.02339	Sterimol/B3: 6.78176
Sterimol/B4: 7.60612	Sterimol/L: 16.801

Surface and Volume Properties
Accessible surface: 682.497	Positive charged surface: 424.814	Negative charged surface: 245.81	Volume: 385.25
Hydrophobic surface: 595.298	Hydrophilic surface: 87.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.