MMsINC Database Search


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MMsINC code: MMs00927646

Type: Ionized
Formula: C₂₅H₂₅N₂O₃-

SMILES:

O(C)c1c2c(c3n(c(C)c(c3c1)C(=O)[O-])-c1ccc(N(CC)CC)cc1)cccc2

InChI:

InChI=1/C25H26N2O3/c1-5-26(6-2)17-11-13-18(14-12-17)27-16(3)23(25(28)29)21-15-22(30-4)19-9-7-8-10-20(19)24(21)27/h7-15H,5-6H2,1-4H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.972 kcal/mol

Physical Properties
Molecular Weight: 401.486 g/mol	logS: -6.44598	SlogP: 4.31042	Reactive groups: 0

Topological Properties
Globularity: 0.054908	Sterimol/B1: 2.84009	Sterimol/B2: 3.71316	Sterimol/B3: 4.27653
Sterimol/B4: 9.14133	Sterimol/L: 17.5079

Surface and Volume Properties
Accessible surface: 667.149	Positive charged surface: 422.463	Negative charged surface: 231.235	Volume: 400.625
Hydrophobic surface: 525.386	Hydrophilic surface: 141.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00927645
CHEMDIV-ZINC04116260