MMsINC Database Search


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MMsINC code: MMs02352019

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c(C)c(-c2ccc(cc2)CCCCc2ccccc2)c(nc1N)N

InChI:

InChI=1/C21H24N4/c1-15-19(20(22)25-21(23)24-15)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H4,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2004 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -6.90401	SlogP: 4.18176	Reactive groups: 0

Topological Properties
Globularity: 0.0362505	Sterimol/B1: 2.09226	Sterimol/B2: 3.10031	Sterimol/B3: 4.10473
Sterimol/B4: 6.86976	Sterimol/L: 21.3548

Surface and Volume Properties
Accessible surface: 645.381	Positive charged surface: 430.955	Negative charged surface: 212.74	Volume: 348.125
Hydrophobic surface: 478.637	Hydrophilic surface: 166.744

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.