MMsINC Database Search


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MMsINC code: MMs01141630

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(C)C)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C23H34N4O3/c1-6-19-9-11-20(12-10-19)24-23(29)27(18(2)3)17-22(28)26(14-15-30-5)16-21-8-7-13-25(21)4/h7-13,18H,6,14-17H2,1-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7943 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.43303	SlogP: 4.13057	Reactive groups: 0

Topological Properties
Globularity: 0.117644	Sterimol/B1: 2.72124	Sterimol/B2: 6.25051	Sterimol/B3: 6.3175
Sterimol/B4: 6.74792	Sterimol/L: 19.4972

Surface and Volume Properties
Accessible surface: 727.744	Positive charged surface: 525.91	Negative charged surface: 201.834	Volume: 427
Hydrophobic surface: 607.604	Hydrophilic surface: 120.14

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.