MMsINC Database Search


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MMsINC code: MMs02808583

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N(C)C1CCCCC1)c1cc(nc2c1cccc2C)-c1cccnc1

InChI:

InChI=1/C23H25N3O/c1-16-8-6-12-19-20(23(27)26(2)18-10-4-3-5-11-18)14-21(25-22(16)19)17-9-7-13-24-15-17/h6-9,12-15,18H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.42 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.78221	SlogP: 5.00992	Reactive groups: 0

Topological Properties
Globularity: 0.0446826	Sterimol/B1: 2.95509	Sterimol/B2: 3.77899	Sterimol/B3: 3.97057
Sterimol/B4: 9.59597	Sterimol/L: 16.2352

Surface and Volume Properties
Accessible surface: 626.422	Positive charged surface: 425.91	Negative charged surface: 189.385	Volume: 366.125
Hydrophobic surface: 569.988	Hydrophilic surface: 56.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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.