MMsINC Database Search


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MMsINC code: MMs02626583

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C20H23N5O/c1-2-21-17-8-5-9-22-19(17)24-10-12-25(13-11-24)20(26)18-14-15-6-3-4-7-16(15)23-18/h3-9,14,21,23H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.959 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -2.91522	SlogP: 2.9571	Reactive groups: 0

Topological Properties
Globularity: 0.102829	Sterimol/B1: 2.15412	Sterimol/B2: 3.57831	Sterimol/B3: 4.93524
Sterimol/B4: 8.15529	Sterimol/L: 17.1335

Surface and Volume Properties
Accessible surface: 631.472	Positive charged surface: 438.916	Negative charged surface: 187.34	Volume: 343.875
Hydrophobic surface: 534.966	Hydrophilic surface: 96.506

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.