MMsINC Database Search


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MMsINC code: MMs00326484

Type: Ionized
Formula: C₂₁H₂₅N₄O₃+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N4O3/c26-19(20(27)23-18-9-5-2-6-10-18)22-11-12-24-13-15-25(16-14-24)21(28)17-7-3-1-4-8-17/h1-10H,11-16H2,(H,22,26)(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.539 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.61636	SlogP: -0.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0387207	Sterimol/B1: 2.73424	Sterimol/B2: 3.02226	Sterimol/B3: 4.83381
Sterimol/B4: 7.04004	Sterimol/L: 21.4912

Surface and Volume Properties
Accessible surface: 696.547	Positive charged surface: 457.896	Negative charged surface: 238.651	Volume: 377.25
Hydrophobic surface: 547.012	Hydrophilic surface: 149.535

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:

MMs00326483
ASINEX-ZINC04348527