MMsINC Database Search


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MMsINC code: MMs00538651

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(C(=O)C(NC(=O)Cn1nc(nn1)-c1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C20H21N5O3/c1-2-28-20(27)17(13-15-9-5-3-6-10-15)21-18(26)14-25-23-19(22-24-25)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,21,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1688 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -4.65245	SlogP: 1.89707	Reactive groups: 0

Topological Properties
Globularity: 0.0931385	Sterimol/B1: 2.48245	Sterimol/B2: 2.60772	Sterimol/B3: 5.87306
Sterimol/B4: 10.7444	Sterimol/L: 17.9972

Surface and Volume Properties
Accessible surface: 695.813	Positive charged surface: 396.745	Negative charged surface: 299.068	Volume: 362.5
Hydrophobic surface: 552.686	Hydrophilic surface: 143.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.