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MMsINC code: MMs00894569

Type: Neutral
Formula: C₂₁H₂₉N₅O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H29N5O/c1-3-25(4-2)19-10-8-18(9-11-19)23-21(27)17-24-13-15-26(16-14-24)20-7-5-6-12-22-20/h5-12H,3-4,13-17H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.355 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -2.9904	SlogP: 2.6885	Reactive groups: 0

Topological Properties
Globularity: 0.0593308	Sterimol/B1: 2.09297	Sterimol/B2: 3.82908	Sterimol/B3: 5.33663
Sterimol/B4: 6.44324	Sterimol/L: 19.8964

Surface and Volume Properties
Accessible surface: 683.832	Positive charged surface: 514.776	Negative charged surface: 169.057	Volume: 378
Hydrophobic surface: 562.262	Hydrophilic surface: 121.57

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

MMs00894570
CHEMDIV-ZINC02939316