MMsINC Database Search


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MMsINC code: MMs00776961

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.564 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -4.49615	SlogP: 3.06037	Reactive groups: 0

Topological Properties
Globularity: 0.0580654	Sterimol/B1: 3.37319	Sterimol/B2: 4.96617	Sterimol/B3: 5.21359
Sterimol/B4: 5.59762	Sterimol/L: 19.059

Surface and Volume Properties
Accessible surface: 662.844	Positive charged surface: 407.732	Negative charged surface: 255.112	Volume: 364.75
Hydrophobic surface: 500.595	Hydrophilic surface: 162.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.