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MMsINC code: MMs01813539

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)CN(Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C21H21N5O2/c1-25-19-18(20(27)24-21(25)28)22-17(23-19)14-26(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,22,23)(H,24,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2864 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -4.13938	SlogP: 3.7109	Reactive groups: 0

Topological Properties
Globularity: 0.178316	Sterimol/B1: 2.67824	Sterimol/B2: 5.4845	Sterimol/B3: 5.61815
Sterimol/B4: 6.94027	Sterimol/L: 14.6544

Surface and Volume Properties
Accessible surface: 629.534	Positive charged surface: 399.853	Negative charged surface: 229.681	Volume: 354.125
Hydrophobic surface: 458.86	Hydrophilic surface: 170.674

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01813540
IBS-ZINC02241702