MMsINC Database Search


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MMsINC code: MMs00269031

Type: Ionized
Formula: C₁₉H₂₉N₄O₃+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H28N4O3/c1-14(2)21-18(25)17(24)20-8-9-22-10-12-23(13-11-22)19(26)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,20,24)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6047 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.92084	SlogP: -1.02348	Reactive groups: 0

Topological Properties
Globularity: 0.0513167	Sterimol/B1: 2.23472	Sterimol/B2: 2.98135	Sterimol/B3: 4.57174
Sterimol/B4: 8.12636	Sterimol/L: 20.5723

Surface and Volume Properties
Accessible surface: 696.311	Positive charged surface: 502.177	Negative charged surface: 194.134	Volume: 368.25
Hydrophobic surface: 505.23	Hydrophilic surface: 191.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00269030
ASINEX-ZINC02325241