MMsINC Database Search


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MMsINC code: MMs00905758

Type: Ionized
Formula: C₂₃H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C23H28N4O2/c1-16-12-17(2)14-20(13-16)27-18(3)25-21-15-19(4-5-22(21)27)23(28)24-6-7-26-8-10-29-11-9-26/h4-5,12-15H,6-11H2,1-3H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.844 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.77369	SlogP: 1.59566	Reactive groups: 0

Topological Properties
Globularity: 0.0287711	Sterimol/B1: 2.12598	Sterimol/B2: 2.39417	Sterimol/B3: 4.62785
Sterimol/B4: 8.88461	Sterimol/L: 21.1568

Surface and Volume Properties
Accessible surface: 711.737	Positive charged surface: 509.227	Negative charged surface: 202.51	Volume: 403.125
Hydrophobic surface: 608.398	Hydrophilic surface: 103.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00905757
CHEMDIV-ZINC03032196