MMsINC Database Search


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MMsINC code: MMs00303846

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NCc1ccccc1)N1CCC(CC1)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H24N4O/c1-15-7-8-18-19(13-15)24-20(23-18)17-9-11-25(12-10-17)21(26)22-14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9133 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.24799	SlogP: 4.22692	Reactive groups: 0

Topological Properties
Globularity: 0.043217	Sterimol/B1: 2.81291	Sterimol/B2: 3.14268	Sterimol/B3: 3.9827
Sterimol/B4: 7.58957	Sterimol/L: 19.2085

Surface and Volume Properties
Accessible surface: 651.596	Positive charged surface: 425.586	Negative charged surface: 226.01	Volume: 350.75
Hydrophobic surface: 571.493	Hydrophilic surface: 80.103

Pharmacophoric Properties
Hydrogen bond donors: 3	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.