MMsINC Database Search


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MMsINC code: MMs01206483

Type: Ionized
Formula: C₁₉H₂₇N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1cnn(c1CCC)-c1ccc(cc1)C

InChI:

InChI=1/C19H26N4O/c1-4-5-18-17(19(24)22-12-10-21(3)11-13-22)14-20-23(18)16-8-6-15(2)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3981 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -3.10557	SlogP: 1.10369	Reactive groups: 0

Topological Properties
Globularity: 0.0822223	Sterimol/B1: 2.35263	Sterimol/B2: 3.69193	Sterimol/B3: 4.41546
Sterimol/B4: 8.55128	Sterimol/L: 17.676

Surface and Volume Properties
Accessible surface: 611.11	Positive charged surface: 460.281	Negative charged surface: 150.829	Volume: 345.625
Hydrophobic surface: 508.251	Hydrophilic surface: 102.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01206482
COMGENEX-ZINC06774443