MMsINC Database Search


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MMsINC code: MMs02399987

Type: Ionized
Formula: C₁₈H₃₄N₄O+2

SMILES:

OC(C[NH+]1CC(N(CC1C)c1ncccc1)C)C[NH+](CC)CC

InChI:

InChI=1/C18H32N4O/c1-5-20(6-2)13-17(23)14-21-11-16(4)22(12-15(21)3)18-9-7-8-10-19-18/h7-10,15-17,23H,5-6,11-14H2,1-4H3/p+2/t15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.019 kcal/mol

Physical Properties
Molecular Weight: 322.497 g/mol	logS: -1.36755	SlogP: -1.1509	Reactive groups: 0

Topological Properties
Globularity: 0.091437	Sterimol/B1: 2.36727	Sterimol/B2: 4.75148	Sterimol/B3: 5.08912
Sterimol/B4: 5.34542	Sterimol/L: 17.518

Surface and Volume Properties
Accessible surface: 626.693	Positive charged surface: 491.39	Negative charged surface: 135.303	Volume: 358.25
Hydrophobic surface: 501.804	Hydrophilic surface: 124.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs02399986
NCID-ZINC04744454