MMsINC Database Search


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MMsINC code: MMs03758356

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C19H21N5O/c1-20-16-7-4-8-21-18(16)23-9-11-24(12-10-23)19(25)17-13-14-5-2-3-6-15(14)22-17/h2-8,13,20,22H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.038 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -2.58801	SlogP: 2.567	Reactive groups: 0

Topological Properties
Globularity: 0.0978658	Sterimol/B1: 2.20692	Sterimol/B2: 2.94724	Sterimol/B3: 5.95358
Sterimol/B4: 6.70891	Sterimol/L: 17.0345

Surface and Volume Properties
Accessible surface: 595.676	Positive charged surface: 427.017	Negative charged surface: 163.984	Volume: 326.875
Hydrophobic surface: 520.085	Hydrophilic surface: 75.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.