MMsINC Database Search


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MMsINC code: MMs01191117

Type: Ionized
Formula: C₂₄H₃₁N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1C)C

InChI:

InChI=1/C24H30N4O/c1-4-26-9-11-27(12-10-26)24(29)23-15-19-14-21(25)7-8-22(19)28(23)16-20-13-17(2)5-6-18(20)3/h5-8,13-15H,4,9-12,16,25H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5202 kcal/mol

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -4.54802	SlogP: 2.51564	Reactive groups: 0

Topological Properties
Globularity: 0.188907	Sterimol/B1: 2.51111	Sterimol/B2: 2.51998	Sterimol/B3: 6.86511
Sterimol/B4: 8.00223	Sterimol/L: 16.0286

Surface and Volume Properties
Accessible surface: 624.629	Positive charged surface: 448.785	Negative charged surface: 172.119	Volume: 409.875
Hydrophobic surface: 489.593	Hydrophilic surface: 135.036

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

MMs01191116
COMGENEX-ZINC06710854