MMsINC Database Search


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MMsINC code: MMs02337818

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O=C(NC(N(CCc1ccccc1)CCc1ccccc1)=N)c1ccccc1

InChI:

InChI=1/C24H25N3O/c25-24(26-23(28)22-14-8-3-9-15-22)27(18-16-20-10-4-1-5-11-20)19-17-21-12-6-2-7-13-21/h1-15H,16-19H2,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0539 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -5.51305	SlogP: 4.13851	Reactive groups: 0

Topological Properties
Globularity: 0.0314669	Sterimol/B1: 2.67069	Sterimol/B2: 3.5316	Sterimol/B3: 4.51079
Sterimol/B4: 9.30045	Sterimol/L: 18.4848

Surface and Volume Properties
Accessible surface: 681.285	Positive charged surface: 382.472	Negative charged surface: 298.813	Volume: 384.875
Hydrophobic surface: 609.404	Hydrophilic surface: 71.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.