MMsINC Database Search


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MMsINC code: MMs00790799

Type: Ionized
Formula: C₂₃H₃₀N₃O+

SMILES:

O=C(N1CCCCC1)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H29N3O/c27-23(25-14-8-3-9-15-25)26-18-16-24(17-19-26)22(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22H,3,8-9,14-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0849 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -3.70464	SlogP: 2.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0931305	Sterimol/B1: 2.47328	Sterimol/B2: 3.9214	Sterimol/B3: 3.99245
Sterimol/B4: 9.33514	Sterimol/L: 16.7432

Surface and Volume Properties
Accessible surface: 653.915	Positive charged surface: 470.324	Negative charged surface: 183.59	Volume: 387.375
Hydrophobic surface: 615.913	Hydrophilic surface: 38.002

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

MMs00790798
CHEMBRIDGE-ZINC04818602