MMsINC Database Search


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MMsINC code: MMs01184840

Type: Neutral
Formula: C₂₃H₃₄N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C1CCCCC1)NC(C)C

InChI:

InChI=1/C23H34N4O/c1-17(2)25-23(28)27(21-8-6-5-7-9-21)16-22-24-12-13-26(22)15-20-14-18(3)10-11-19(20)4/h10-14,17,21H,5-9,15-16H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5827 kcal/mol

Physical Properties
Molecular Weight: 382.552 g/mol	logS: -4.43759	SlogP: 5.33374	Reactive groups: 0

Topological Properties
Globularity: 0.218217	Sterimol/B1: 2.14938	Sterimol/B2: 3.83326	Sterimol/B3: 7.67083
Sterimol/B4: 7.73424	Sterimol/L: 15.7945

Surface and Volume Properties
Accessible surface: 662.762	Positive charged surface: 466.597	Negative charged surface: 196.165	Volume: 404.25
Hydrophobic surface: 580.623	Hydrophilic surface: 82.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.