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MMsINC code: MMs01036494

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCCC(C)C)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C21H26N4O/c1-14(2)10-11-22-21(26)12-18-15(3)23-20-13-19(24-25(20)16(18)4)17-8-6-5-7-9-17/h5-9,13-14H,10-12H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9902 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -5.23544	SlogP: 4.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0447015	Sterimol/B1: 2.42056	Sterimol/B2: 3.0755	Sterimol/B3: 4.68841
Sterimol/B4: 8.23121	Sterimol/L: 21.0833

Surface and Volume Properties
Accessible surface: 669.779	Positive charged surface: 415.55	Negative charged surface: 254.229	Volume: 361.75
Hydrophobic surface: 559.158	Hydrophilic surface: 110.621

Pharmacophoric Properties
Hydrogen bond donors: 1	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.