MMsINC Database Search


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MMsINC code: MMs00851552

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1Nc1cccc(C)c1C)-c1ccc(cc1C)C

InChI:

InChI=1/C21H21N5/c1-13-8-9-19(15(3)10-13)26-21-17(11-24-26)20(22-12-23-21)25-18-7-5-6-14(2)16(18)4/h5-12H,1-4H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.864 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.25319	SlogP: 4.79278	Reactive groups: 0

Topological Properties
Globularity: 0.034109	Sterimol/B1: 2.76284	Sterimol/B2: 3.90431	Sterimol/B3: 4.08674
Sterimol/B4: 5.37547	Sterimol/L: 19.4156

Surface and Volume Properties
Accessible surface: 617.028	Positive charged surface: 398.314	Negative charged surface: 213.53	Volume: 343.875
Hydrophobic surface: 557.068	Hydrophilic surface: 59.96

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.