MMsINC Database Search


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MMsINC code: MMs00927880

Type: Neutral
Formula: C₂₃H₃₂N₄O₃

SMILES:

O1CCN(CC1)c1nc2c(cc(NC(=O)CCC(=O)N(CCCC)C)cc2)c(c1)C

InChI:

InChI=1/C23H32N4O3/c1-4-5-10-26(3)23(29)9-8-22(28)24-18-6-7-20-19(16-18)17(2)15-21(25-20)27-11-13-30-14-12-27/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.93 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -4.0542	SlogP: 3.35702	Reactive groups: 0

Topological Properties
Globularity: 0.0259942	Sterimol/B1: 2.30775	Sterimol/B2: 3.64815	Sterimol/B3: 6.01736
Sterimol/B4: 6.13465	Sterimol/L: 23.6141

Surface and Volume Properties
Accessible surface: 753.838	Positive charged surface: 585.767	Negative charged surface: 163.467	Volume: 414
Hydrophobic surface: 621.976	Hydrophilic surface: 131.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.