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MMsINC code: MMs03825491

Type: Neutral
Formula: C₂₁H₂₅N₅O

SMILES:

O=C(N(Cc1nc[nH]c1C)CC1CCCCC1)c1nc2c(cc1)cncc2

InChI:

InChI=1/C21H25N5O/c1-15-20(24-14-23-15)13-26(12-16-5-3-2-4-6-16)21(27)19-8-7-17-11-22-10-9-18(17)25-19/h7-11,14,16H,2-6,12-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.333 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -3.92114	SlogP: 4.15042	Reactive groups: 0

Topological Properties
Globularity: 0.14374	Sterimol/B1: 2.30955	Sterimol/B2: 3.40822	Sterimol/B3: 4.89609
Sterimol/B4: 8.03553	Sterimol/L: 15.5117

Surface and Volume Properties
Accessible surface: 575.585	Positive charged surface: 442.624	Negative charged surface: 127.584	Volume: 358.875
Hydrophobic surface: 491.573	Hydrophilic surface: 84.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.