MMsINC Database Search


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MMsINC code: MMs02734932

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C(Nc1ccccc1)N1CCN(CC1)c1ccc(NC(=O)N(C)C)cc1

InChI:

InChI=1/C20H25N5O2/c1-23(2)19(26)21-17-8-10-18(11-9-17)24-12-14-25(15-13-24)20(27)22-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,21,26)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.978 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.13011	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.0477157	Sterimol/B1: 3.50428	Sterimol/B2: 3.82573	Sterimol/B3: 4.45808
Sterimol/B4: 5.02952	Sterimol/L: 21.7476

Surface and Volume Properties
Accessible surface: 653.991	Positive charged surface: 480.48	Negative charged surface: 173.511	Volume: 361.25
Hydrophobic surface: 571.782	Hydrophilic surface: 82.209

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.