MMsINC Database Search


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MMsINC code: MMs00382355

Type: Neutral
Formula: C₂₂H₂₇N₅O₄

SMILES:

O=C(Nc1ccc(cc1)C)C(=O)NCCN1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H27N5O4/c1-17-2-6-19(7-3-17)24-22(29)21(28)23-10-11-25-12-14-26(15-13-25)16-18-4-8-20(9-5-18)27(30)31/h2-9H,10-16H2,1H3,(H,23,28)(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.897 kcal/mol

Physical Properties
Molecular Weight: 425.489 g/mol	logS: -4.73621	SlogP: 2.04212	Reactive groups: 0

Topological Properties
Globularity: 0.0362829	Sterimol/B1: 2.85224	Sterimol/B2: 4.9732	Sterimol/B3: 5.47962
Sterimol/B4: 6.04327	Sterimol/L: 23.3922

Surface and Volume Properties
Accessible surface: 750.704	Positive charged surface: 476.194	Negative charged surface: 274.509	Volume: 404.875
Hydrophobic surface: 559.061	Hydrophilic surface: 191.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00382356
ASINEX-ZINC04852071