MMsINC Database Search


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MMsINC code: MMs02151990

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C(N1CCC(NC(=O)Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H21N3O4/c24-19(14-15-4-2-1-3-5-15)21-17-10-12-22(13-11-17)20(25)16-6-8-18(9-7-16)23(26)27/h1-9,17H,10-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0794 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.76957	SlogP: 2.55827	Reactive groups: 0

Topological Properties
Globularity: 0.0520576	Sterimol/B1: 2.75361	Sterimol/B2: 3.68994	Sterimol/B3: 4.26291
Sterimol/B4: 7.19995	Sterimol/L: 18.5341

Surface and Volume Properties
Accessible surface: 639.832	Positive charged surface: 362.65	Negative charged surface: 277.182	Volume: 343.625
Hydrophobic surface: 488.402	Hydrophilic surface: 151.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.