MMsINC Database Search


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MMsINC code: MMs01140515

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CCCC)CN(C(C)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C23H34N4O2/c1-6-7-15-26(16-21-9-8-14-25(21)5)22(28)17-27(18(2)3)23(29)24-20-12-10-19(4)11-13-20/h8-14,18H,6-7,15-17H2,1-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6918 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -3.81937	SlogP: 5.03032	Reactive groups: 0

Topological Properties
Globularity: 0.14099	Sterimol/B1: 2.16524	Sterimol/B2: 4.27977	Sterimol/B3: 5.18876
Sterimol/B4: 10.8097	Sterimol/L: 18.6014

Surface and Volume Properties
Accessible surface: 725.51	Positive charged surface: 490.148	Negative charged surface: 235.363	Volume: 421.125
Hydrophobic surface: 595.172	Hydrophilic surface: 130.338

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.