MMsINC Database Search


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MMsINC code: MMs00687213

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccncc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25N3O/c28-24(23(21-7-3-1-4-8-21)22-9-5-2-6-10-22)27-17-15-26(16-18-27)19-20-11-13-25-14-12-20/h1-14,23H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.177 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -3.68544	SlogP: 3.8243	Reactive groups: 0

Topological Properties
Globularity: 0.139789	Sterimol/B1: 2.49628	Sterimol/B2: 3.33929	Sterimol/B3: 5.42852
Sterimol/B4: 8.4345	Sterimol/L: 17.4441

Surface and Volume Properties
Accessible surface: 650.308	Positive charged surface: 449.649	Negative charged surface: 200.659	Volume: 379.625
Hydrophobic surface: 608.315	Hydrophilic surface: 41.993

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00687214
CHEMBRIDGE-ZINC01203526