MMsINC Database Search


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MMsINC code: MMs03168976

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

[nH]1c2ncnc(N)c2nc1-c1ccc(cc1)CCCCc1ccccc1

InChI:

InChI=1/C21H21N5/c22-19-18-21(24-14-23-19)26-20(25-18)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H3,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1516 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -7.71148	SlogP: 4.16744	Reactive groups: 0

Topological Properties
Globularity: 0.019284	Sterimol/B1: 2.96754	Sterimol/B2: 3.56671	Sterimol/B3: 4.08332
Sterimol/B4: 4.14344	Sterimol/L: 22.0992

Surface and Volume Properties
Accessible surface: 651.658	Positive charged surface: 432.575	Negative charged surface: 219.083	Volume: 343.75
Hydrophobic surface: 478.364	Hydrophilic surface: 173.294

Pharmacophoric Properties
Hydrogen bond donors: 4	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.