MMsINC Database Search


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MMsINC code: MMs03333815

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)n1c2CCCCc2c2c1cccc2)C

InChI:

InChI=1/C21H21N5O3/c1-23-19-18(20(28)24(2)21(23)29)25(12-22-19)11-17(27)26-15-9-5-3-7-13(15)14-8-4-6-10-16(14)26/h3,5,7,9,12H,4,6,8,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3426 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -4.1427	SlogP: 2.96514	Reactive groups: 0

Topological Properties
Globularity: 0.136825	Sterimol/B1: 3.49737	Sterimol/B2: 5.01215	Sterimol/B3: 6.34181
Sterimol/B4: 6.82526	Sterimol/L: 15.8472

Surface and Volume Properties
Accessible surface: 628.929	Positive charged surface: 457.703	Negative charged surface: 165.612	Volume: 360
Hydrophobic surface: 517.344	Hydrophilic surface: 111.585

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.