MMsINC Database Search


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MMsINC code: MMs01970884

Type: Neutral
Formula: C₂₁H₂₃N₅

SMILES:

n1cnc2n(CCc3ccccc3)c(C)c(c2c1-n1nc(cc1C)C)C

InChI:

InChI=1/C21H23N5/c1-14-12-15(2)26(24-14)21-19-16(3)17(4)25(20(19)22-13-23-21)11-10-18-8-6-5-7-9-18/h5-9,12-13H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4797 kcal/mol

Physical Properties
Molecular Weight: 345.45 g/mol	logS: -5.10389	SlogP: 4.35975	Reactive groups: 0

Topological Properties
Globularity: 0.0425062	Sterimol/B1: 2.46351	Sterimol/B2: 2.921	Sterimol/B3: 5.09268
Sterimol/B4: 7.26756	Sterimol/L: 18.2753

Surface and Volume Properties
Accessible surface: 623.873	Positive charged surface: 395.233	Negative charged surface: 223.645	Volume: 354
Hydrophobic surface: 557.253	Hydrophilic surface: 66.62

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: no related molecules available.