MMsINC Database Search


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MMsINC code: MMs01152748

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCc1ncccc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N5O/c1-16-8-10-18(11-9-16)27-21(14-19(25-27)20-7-5-13-26(20)2)22(28)24-15-17-6-3-4-12-23-17/h3-14H,15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3939 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -3.67565	SlogP: 4.13682	Reactive groups: 0

Topological Properties
Globularity: 0.0503476	Sterimol/B1: 2.49428	Sterimol/B2: 3.2869	Sterimol/B3: 3.80638
Sterimol/B4: 11.6046	Sterimol/L: 17.1051

Surface and Volume Properties
Accessible surface: 680.408	Positive charged surface: 420.874	Negative charged surface: 259.534	Volume: 368.25
Hydrophobic surface: 591.429	Hydrophilic surface: 88.979

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.