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ENAMINE-ZINC05267192

MMsINC code: MMs01605739

Type: Ionized
Formula: C₂₂H₃₁N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C\C=C\c1ccccc1)CC(n1ccnc1)CCC

InChI:

InChI=1/C22H30N4O/c1-2-7-21(26-13-11-23-19-26)18-22(27)25-16-14-24(15-17-25)12-6-10-20-8-4-3-5-9-20/h3-6,8-11,13,19,21H,2,7,12,14-18H2,1H3/p+1/b10-6+/t21-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9223 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -3.17187	SlogP: 2.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0609497	Sterimol/B1: 2.23784	Sterimol/B2: 2.91025	Sterimol/B3: 6.19156
Sterimol/B4: 7.30316	Sterimol/L: 21.0301

Surface and Volume Properties
Accessible surface: 708.292	Positive charged surface: 527.8	Negative charged surface: 180.493	Volume: 396.25
Hydrophobic surface: 600.495	Hydrophilic surface: 107.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01605738
ENAMINE-ZINC05267192