MMsINC Database Search


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MMsINC code: MMs01194373

Type: Neutral
Formula: C₂₀H₃₀N₄O₂

SMILES:

O(CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)NCC)C

InChI:

InChI=1/C20H30N4O2/c1-6-21-20(25)24(9-10-26-5)14-19-22-7-8-23(19)13-18-16(3)11-15(2)12-17(18)4/h7-8,11-12H,6,9-10,13-14H2,1-5H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5852 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -3.2558	SlogP: 3.56736	Reactive groups: 0

Topological Properties
Globularity: 0.0994615	Sterimol/B1: 2.4145	Sterimol/B2: 4.019	Sterimol/B3: 5.13365
Sterimol/B4: 9.244	Sterimol/L: 17.1112

Surface and Volume Properties
Accessible surface: 655.236	Positive charged surface: 506.538	Negative charged surface: 148.698	Volume: 374.875
Hydrophobic surface: 582.542	Hydrophilic surface: 72.694

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.