MMsINC Database Search


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MMsINC code: MMs03955538

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C24H22N4O3/c1-27-23(20-8-5-9-21(14-20)28(29)30)16-26-24(27)25-15-18-10-12-22(13-11-18)31-17-19-6-3-2-4-7-19/h2-14,16H,15,17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.634 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -7.0529	SlogP: 6.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0199829	Sterimol/B1: 3.19253	Sterimol/B2: 4.13551	Sterimol/B3: 4.35529
Sterimol/B4: 5.70741	Sterimol/L: 23.1578

Surface and Volume Properties
Accessible surface: 723.015	Positive charged surface: 417.282	Negative charged surface: 305.732	Volume: 396
Hydrophobic surface: 594.318	Hydrophilic surface: 128.697

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.