MMsINC Database Search


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MMsINC code: MMs02531366

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O=C(NC(C)C)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H25N5O/c1-16(2)25-22(28)19-15-24-21(18-8-4-3-7-17(18)19)27-13-11-26(12-14-27)20-9-5-6-10-23-20/h3-10,15-16H,11-14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.618 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -3.96755	SlogP: 3.0946	Reactive groups: 0

Topological Properties
Globularity: 0.0471531	Sterimol/B1: 2.25229	Sterimol/B2: 2.93713	Sterimol/B3: 4.33956
Sterimol/B4: 8.92191	Sterimol/L: 20.0448

Surface and Volume Properties
Accessible surface: 664.729	Positive charged surface: 477.535	Negative charged surface: 178.009	Volume: 374.25
Hydrophobic surface: 561.686	Hydrophilic surface: 103.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.