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MMsINC code: MMs01059964

Type: Neutral
Formula: C₂₀H₂₉N₃O

SMILES:

O=C(NCCCN1CCCC1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C20H29N3O/c1-4-23-16(3)15(2)18-14-17(8-9-19(18)23)20(24)21-10-7-13-22-11-5-6-12-22/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1556 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -3.16803	SlogP: 3.76014	Reactive groups: 0

Topological Properties
Globularity: 0.021209	Sterimol/B1: 2.28869	Sterimol/B2: 2.49863	Sterimol/B3: 4.35843
Sterimol/B4: 7.62263	Sterimol/L: 20.0064

Surface and Volume Properties
Accessible surface: 642.28	Positive charged surface: 466.291	Negative charged surface: 170.768	Volume: 351.25
Hydrophobic surface: 568.859	Hydrophilic surface: 73.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01059965
CHEMDIV-ZINC06912729