MMsINC Database Search


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MMsINC code: MMs00417789

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(N1CCc2c1cccc2)C(N1CCN(CC1)CC)C

InChI:

InChI=1/C17H25N3O/c1-3-18-10-12-19(13-11-18)14(2)17(21)20-9-8-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.801 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.26389	SlogP: 1.60167	Reactive groups: 0

Topological Properties
Globularity: 0.0858999	Sterimol/B1: 2.71465	Sterimol/B2: 2.97974	Sterimol/B3: 4.74069
Sterimol/B4: 6.48611	Sterimol/L: 16.2622

Surface and Volume Properties
Accessible surface: 539.245	Positive charged surface: 404.113	Negative charged surface: 135.132	Volume: 301.125
Hydrophobic surface: 483.789	Hydrophilic surface: 55.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00417790
ASINEX-ZINC04968710