MMsINC Database Search


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MMsINC code: MMs01650001

Type: Neutral
Formula: C₂₄H₁₉N₅O

SMILES:

O=C(Nc1n(ncc1)-c1[nH]c2c(n1)cccc2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H19N5O/c30-23(22(17-9-3-1-4-10-17)18-11-5-2-6-12-18)28-21-15-16-25-29(21)24-26-19-13-7-8-14-20(19)27-24/h1-16,22H,(H,26,27)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.536 kcal/mol

Physical Properties
Molecular Weight: 393.45 g/mol	logS: -6.54541	SlogP: 4.5192	Reactive groups: 0

Topological Properties
Globularity: 0.106647	Sterimol/B1: 2.66676	Sterimol/B2: 2.99203	Sterimol/B3: 6.30049
Sterimol/B4: 10.1999	Sterimol/L: 17.9232

Surface and Volume Properties
Accessible surface: 661.59	Positive charged surface: 385.382	Negative charged surface: 276.209	Volume: 379.75
Hydrophobic surface: 594.458	Hydrophilic surface: 67.132

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.