MMsINC Database Search


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MMsINC code: MMs03463360

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

Oc1cc2[nH]c(cc2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)C

InChI:

InChI=1/C21H25N5O2/c1-14(2)23-17-4-3-7-22-20(17)25-8-10-26(11-9-25)21(28)19-12-15-5-6-16(27)13-18(15)24-19/h3-7,12-14,23-24,27H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.235 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -2.88048	SlogP: 3.0512	Reactive groups: 0

Topological Properties
Globularity: 0.109352	Sterimol/B1: 2.23186	Sterimol/B2: 2.89652	Sterimol/B3: 6.40086
Sterimol/B4: 6.67592	Sterimol/L: 17.6858

Surface and Volume Properties
Accessible surface: 667.8	Positive charged surface: 459.317	Negative charged surface: 202.232	Volume: 368.25
Hydrophobic surface: 509.168	Hydrophilic surface: 158.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.