MMsINC Database Search


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MMsINC code: MMs00865947

Type: Neutral
Formula: C₂₄H₂₄N₄

SMILES:

n1cnc2n(cc(c2c1N1CCCCC1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C24H24N4/c1-18-9-8-12-20(15-18)28-16-21(19-10-4-2-5-11-19)22-23(25-17-26-24(22)28)27-13-6-3-7-14-27/h2,4-5,8-12,15-17H,3,6-7,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.788 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -7.42569	SlogP: 5.38622	Reactive groups: 0

Topological Properties
Globularity: 0.0888297	Sterimol/B1: 2.46586	Sterimol/B2: 4.80617	Sterimol/B3: 4.94578
Sterimol/B4: 7.00458	Sterimol/L: 16.7991

Surface and Volume Properties
Accessible surface: 630.736	Positive charged surface: 427.829	Negative charged surface: 200.03	Volume: 377.25
Hydrophobic surface: 565.031	Hydrophilic surface: 65.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.