MMsINC Database Search


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MMsINC code: MMs00630849

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1NCCc1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C21H21N5/c1-16-7-9-18(10-8-16)14-26-21-19(13-25-26)20(23-15-24-21)22-12-11-17-5-3-2-4-6-17/h2-10,13,15H,11-12,14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4445 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -5.40788	SlogP: 4.10399	Reactive groups: 0

Topological Properties
Globularity: 0.0583344	Sterimol/B1: 2.3433	Sterimol/B2: 3.31976	Sterimol/B3: 5.29575
Sterimol/B4: 7.03962	Sterimol/L: 19.9723

Surface and Volume Properties
Accessible surface: 651.259	Positive charged surface: 437.731	Negative charged surface: 207.558	Volume: 349.25
Hydrophobic surface: 558.576	Hydrophilic surface: 92.683

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.