MMsINC Database Search


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MMsINC code: MMs01840138

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(N(Cc1n2N=C(c3c(-c2nn1)cccc3)C)c1ccccc1)C(C)C

InChI:

InChI=1/C21H21N5O/c1-14(2)21(27)25(16-9-5-4-6-10-16)13-19-22-23-20-18-12-8-7-11-17(18)15(3)24-26(19)20/h4-12,14H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.359 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.33757	SlogP: 3.9864	Reactive groups: 0

Topological Properties
Globularity: 0.111397	Sterimol/B1: 2.65385	Sterimol/B2: 4.70215	Sterimol/B3: 4.89511
Sterimol/B4: 7.15471	Sterimol/L: 15.0611

Surface and Volume Properties
Accessible surface: 584.684	Positive charged surface: 342.189	Negative charged surface: 242.495	Volume: 350.125
Hydrophobic surface: 478.563	Hydrophilic surface: 106.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.