MMsINC Database Search


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MMsINC code: MMs02121994

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)C2CCN(C1)CC2

InChI:

InChI=1/C18H23N3O/c1-22-13-2-3-16-15(10-13)14-4-7-19-18(17(14)20-16)11-21-8-5-12(18)6-9-21/h2-3,10,12,19-20H,4-9,11H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4856 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -2.47789	SlogP: 2.55457	Reactive groups: 0

Topological Properties
Globularity: 0.0669519	Sterimol/B1: 3.45259	Sterimol/B2: 3.95886	Sterimol/B3: 4.16363
Sterimol/B4: 5.46194	Sterimol/L: 15.7518

Surface and Volume Properties
Accessible surface: 511.38	Positive charged surface: 404.213	Negative charged surface: 100.508	Volume: 292.25
Hydrophobic surface: 475.555	Hydrophilic surface: 35.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02121995
KEYORGANICS-ZINC04089648