MMsINC Database Search


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MMsINC code: MMs00419184

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)Cn2c3c(nc2)cccc3)cc1)C

InChI:

InChI=1/C21H23N5O2/c1-16(27)24-10-12-25(13-11-24)18-8-6-17(7-9-18)23-21(28)14-26-15-22-19-4-2-3-5-20(19)26/h2-9,15H,10-14H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.326 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -3.84521	SlogP: 2.6099	Reactive groups: 0

Topological Properties
Globularity: 0.0592078	Sterimol/B1: 2.53103	Sterimol/B2: 4.12685	Sterimol/B3: 4.25338
Sterimol/B4: 6.90863	Sterimol/L: 18.7222

Surface and Volume Properties
Accessible surface: 655.445	Positive charged surface: 438.869	Negative charged surface: 216.576	Volume: 363.625
Hydrophobic surface: 541.726	Hydrophilic surface: 113.719

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.