MMsINC Database Search


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MMsINC code: MMs02700338

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

[nH]1c2c(ncnc2NCc2ccc(N(C)C)cc2)c2cc(ccc12)C

InChI:

InChI=1/C20H21N5/c1-13-4-9-17-16(10-13)18-19(24-17)20(23-12-22-18)21-11-14-5-7-15(8-6-14)25(2)3/h4-10,12,24H,11H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1104 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -4.67007	SlogP: 4.36402	Reactive groups: 0

Topological Properties
Globularity: 0.0399977	Sterimol/B1: 3.51908	Sterimol/B2: 3.62047	Sterimol/B3: 3.62617
Sterimol/B4: 7.18102	Sterimol/L: 19.2617

Surface and Volume Properties
Accessible surface: 628.105	Positive charged surface: 447.251	Negative charged surface: 175.226	Volume: 336.375
Hydrophobic surface: 524.798	Hydrophilic surface: 103.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.