MMsINC Database Search


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MMsINC code: MMs01137108

Type: Ionized
Formula: C₂₅H₃₁N₄O₂+

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C25H30N4O2/c1-5-27-11-13-28(14-12-27)25(30)24-17-22(20-7-6-8-21(16-20)31-4)26-29(24)23-15-18(2)9-10-19(23)3/h6-10,15-17H,5,11-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.407 kcal/mol

Physical Properties
Molecular Weight: 419.549 g/mol	logS: -5.16135	SlogP: 2.52534	Reactive groups: 0

Topological Properties
Globularity: 0.160622	Sterimol/B1: 1.969	Sterimol/B2: 4.38833	Sterimol/B3: 6.1596
Sterimol/B4: 8.40176	Sterimol/L: 17.6198

Surface and Volume Properties
Accessible surface: 700.975	Positive charged surface: 493.991	Negative charged surface: 206.984	Volume: 435.125
Hydrophobic surface: 608.707	Hydrophilic surface: 92.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01137107
COMGENEX-ZINC04408355