MMsINC Database Search


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MMsINC code: MMs00962125

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCCC)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C20H24N4O/c1-2-3-13-21-19(25)12-11-18-23-17-10-7-14-22-20(17)24(18)15-16-8-5-4-6-9-16/h4-10,14H,2-3,11-13,15H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1575 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.41095	SlogP: 3.59487	Reactive groups: 0

Topological Properties
Globularity: 0.0477742	Sterimol/B1: 2.84426	Sterimol/B2: 4.51702	Sterimol/B3: 5.53286
Sterimol/B4: 6.50133	Sterimol/L: 18.2776

Surface and Volume Properties
Accessible surface: 640.775	Positive charged surface: 448.658	Negative charged surface: 192.117	Volume: 347.5
Hydrophobic surface: 535.365	Hydrophilic surface: 105.41

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.