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MMsINC code: MMs01190975

Type: Tautomer
Formula: C₂₁H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)Cc1ccncc1)CNC(=O)C1CCCC1

InChI:

InChI=1/C21H22N4O3/c26-20(15-3-1-2-4-15)23-12-19-24-17-11-16(21(27)28)5-6-18(17)25(19)13-14-7-9-22-10-8-14/h5-11,15H,1-4,12-13H2,(H,23,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0252 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -3.495	SlogP: 3.517	Reactive groups: 0

Topological Properties
Globularity: 0.0885222	Sterimol/B1: 3.07182	Sterimol/B2: 4.39283	Sterimol/B3: 4.92003
Sterimol/B4: 8.16853	Sterimol/L: 17.6276

Surface and Volume Properties
Accessible surface: 643.022	Positive charged surface: 437.318	Negative charged surface: 205.704	Volume: 361.375
Hydrophobic surface: 456.925	Hydrophilic surface: 186.097

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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Parent related molecule:

MMs01190974
COMGENEX-ZINC06710553