MMsINC Database Search


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MMsINC code: MMs00904329

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(N1CCc2c1cccc2)c1cc2ncn(c2cc1)-c1ccc(cc1C)C

InChI:

InChI=1/C24H21N3O/c1-16-7-9-21(17(2)13-16)27-15-25-20-14-19(8-10-23(20)27)24(28)26-12-11-18-5-3-4-6-22(18)26/h3-10,13-15H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.637 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.20471	SlogP: 4.84521	Reactive groups: 0

Topological Properties
Globularity: 0.0389157	Sterimol/B1: 2.37675	Sterimol/B2: 3.1578	Sterimol/B3: 4.75222
Sterimol/B4: 7.27955	Sterimol/L: 19.5325

Surface and Volume Properties
Accessible surface: 635.434	Positive charged surface: 381.31	Negative charged surface: 254.124	Volume: 362.5
Hydrophobic surface: 579.854	Hydrophilic surface: 55.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.